diethyl 2-(1,1,3-trifluoropropan-2-ylidene)propanedioate

C10H13F3O4 — CID 166666369

IUPACdiethyl 2-(1,1,3-trifluoropropan-2-ylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(CF)C(F)F
InChIInChI=1S/C10H13F3O4/c1-3-16-9(14)7(10(15)17-4-2)6(5-11)8(12)13/h8H,3-5H2,1-2H3
InChIKeyFTPFFZMWZRAWHU-UHFFFAOYSA-N
MW254.20 g/mol
LogP1.64
Rot. Bonds6

About diethyl 2-(1,1,3-trifluoropropan-2-ylidene)propanedioate

diethyl 2-(1,1,3-trifluoropropan-2-ylidene)propanedioate (PubChem CID 166666369) has the molecular formula C10H13F3O4 and a molecular weight of 254.20 g/mol. Its IUPAC name is diethyl 2-(1,1,3-trifluoropropan-2-ylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1,1,3-trifluoropropan-2-ylidene)propanedioate
PubChem CID166666369
Molecular FormulaC10H13F3O4
Molecular Weight254.20 g/mol
Exact Mass254.08
IUPAC Namediethyl 2-(1,1,3-trifluoropropan-2-ylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(CF)C(F)F
InChIInChI=1S/C10H13F3O4/c1-3-16-9(14)7(10(15)17-4-2)6(5-11)8(12)13/h8H,3-5H2,1-2H3
InChIKeyFTPFFZMWZRAWHU-UHFFFAOYSA-N
XLogP1.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-ethoxycarbonyl-4,4-difluoro-3-(fluoromethyl)but-2-enoic acid
CID 146317652
ethyl (Z)-2-acetyl-4,4-difluoro-3-hydroxybut-2-enoate
CID 131857734
2,2-difluoroacetic acid;ethyl 2-fluoroacetate
CID 174837153
ethyl (2S)-2,3-difluoropropanoate
CID 129363096
CID 159370772
CID 159370772
ethyl (Z)-2,4-difluoro-3-methylbut-2-enoate
CID 132608979
diethyl (2R)-2-fluoro-3-oxobutanedioate
CID 86309153
diethyl 2,3-difluorobutanedioate
CID 12868425
cobalt;bis(triethyl (E)-1-hydroxy-3-oxoprop-1-ene-1,2,3-tricarboxylate)
CID 134899629
ethyl 4-methyl-3-oxo-2-propan-2-ylidenepentanoate
CID 177307724
ethyl 2-(2,2-difluoroacetyl)pent-2-enoate
CID 91525911
ethyl 2-chloro-2-oxoacetate;hydrate
CID 174430956

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1,1,3-trifluoropropan-2-ylidene)propanedioate?
The IUPAC name of diethyl 2-(1,1,3-trifluoropropan-2-ylidene)propanedioate (CID 166666369) is diethyl 2-(1,1,3-trifluoropropan-2-ylidene)propanedioate.
What is the SMILES notation for diethyl 2-(1,1,3-trifluoropropan-2-ylidene)propanedioate?
The canonical SMILES for diethyl 2-(1,1,3-trifluoropropan-2-ylidene)propanedioate is CCOC(=O)C(C(=O)OCC)=C(CF)C(F)F.
What is the InChIKey of diethyl 2-(1,1,3-trifluoropropan-2-ylidene)propanedioate?
The InChIKey is FTPFFZMWZRAWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O4/c1-3-16-9(14)7(10(15)17-4-2)6(5-11)8(12)13/h8H,3-5H2,1-2H3.
What are the key properties of diethyl 2-(1,1,3-trifluoropropan-2-ylidene)propanedioate?
diethyl 2-(1,1,3-trifluoropropan-2-ylidene)propanedioate has a molecular weight of 254.20 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1,1,3-trifluoropropan-2-ylidene)propanedioate is sourced from PubChem (CID 166666369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).